FMO DATABASE

FMODB ID: XN1ZQ

Calculation Name: 1L2Y-A-MD4-23100ps

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L2Y

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: MD

Registration Date: 2018-03-06

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	BaseStructure_original
Restraint	BaseStructure_original
Protonation	BaseStructure_original
Complement	BaseStructure_original
Water	No
Procedure	Auto-FMO protocol ver. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	20
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-54849.739225
FMO2-HF: Nuclear repulsion	47410.794913
FMO2-HF: Total energy	-7438.944312
FMO2-MP2: Total energy	-7461.284355

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(:1:ASN)

Summations of interaction energy for fragment #1(:1:ASN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
12.58	14.903	9.571	-3.715	-8.178	0.023

Interaction energy analysis for fragmet #1(:1:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.889 / q_NPA : 0.920

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	3	TYR	0	0.092	0.066	2.854	1.960	4.662	0.521	-1.093	-2.129	0.006
4	4	ILE	0	0.021	-0.006	2.102	-4.657	-5.663	9.047	-2.371	-5.670	0.017
5	5	GLN	0	-0.046	-0.025	3.904	-1.428	-0.801	0.003	-0.251	-0.379	0.000
6	6	TRP	0	0.000	-0.005	5.616	4.623	4.623	0.000	0.000	0.000	0.000
7	7	LEU	0	0.006	0.018	7.092	2.587	2.587	0.000	0.000	0.000	0.000
8	8	LYS	1	0.913	0.971	7.519	31.448	31.448	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.946	-0.974	9.287	-25.784	-25.784	0.000	0.000	0.000	0.000
10	10	GLY	0	0.012	-0.002	11.637	1.226	1.226	0.000	0.000	0.000	0.000
11	11	GLY	0	0.030	0.002	11.045	1.115	1.115	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.041	-0.038	11.959	0.340	0.340	0.000	0.000	0.000	0.000
13	13	SER	0	-0.028	0.018	14.906	1.218	1.218	0.000	0.000	0.000	0.000
14	14	SER	0	-0.041	-0.020	13.762	0.519	0.519	0.000	0.000	0.000	0.000
15	15	GLY	0	0.058	0.026	15.726	0.436	0.436	0.000	0.000	0.000	0.000
16	16	ARG	1	0.904	0.956	9.981	25.842	25.842	0.000	0.000	0.000	0.000
17	17	PRO	0	0.043	0.008	13.941	-0.103	-0.103	0.000	0.000	0.000	0.000
18	18	PRO	0	0.007	0.012	9.622	-1.167	-1.167	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.129	-0.076	6.089	0.095	0.095	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.893	-0.921	8.296	-25.690	-25.690	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(:1:ASN)